Table 4
Molecular orbitals of CO computed at the MP2/aug-cc-pVTZ level.
| Orbital number | KE | BE-HF | BE-EPT | PS |
|---|---|---|---|---|
| 1 | 794.32671 | 562.41699 | *** | *** |
| 2 | 436.29414 | 309.24685 | *** | *** |
| 3 | 78.26264 | 41.33263 | *** | *** |
| 4 | 71.85773 | 21.8887 | *** | *** |
| 5 | 53.94510 | 17.35920 | 17.015 | 0.903 |
| 6 | 53.94510 | 17.35920 | 17.015 | 0.903 |
| 7 | 42.78816 | 15.11922 | 14.266 | 0.910 |
Notes. All energies are in eV. The orbital kinetic energy (KE), the orbital binding energy based on canonical HF orbitals (BE-HF), the orbital binding energy based on EPT computation (BE-EPT), and the corresponding pole strength (PS) are displayed. *** denotes no data because EPT energies for pole strengths lower than 0.8 (electrons deep within the potential) are not considered.
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